#machine learning
May 2026
Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
CUTS-GPR enables Bayesian modelling of high-dimensional PESs - a longstanding challenge in computational chemistry by running full GPR calculations, including hyperparameter optimization, on synthetic datasets with up to 447 data points and 500 dimensions.
Mads Greisen Ho̷jlund, August Lykke-Møller, Henry B. Moss et al.
· arXiv.org · 0 citations